Information card for entry 4030632

Structure parameters

• Formula: C27 H19 N O4 S
• Calculated formula: C27 H19 N O4 S
• SMILES: c1ccc(c2c(c3cc(ccc3OC(=O)c3ccccc3)OC)nc(c3ccccc3)o2)s1
• Title of publication: Chemoselective intramolecular Wittig reactions for the synthesis of oxazoles and benzofurans.
• Authors of publication: Fan, Yu-Shiou; Das, Utpal; Hsiao, Ming-Yu; Liu, Meng-Hsien; Lin, Wenwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11567 - 11582
• a: 8.4303 ± 0.0011 Å
• b: 9.4086 ± 0.0013 Å
• c: 14.632 ± 0.002 Å
• α: 80.941 ± 0.005°
• β: 85.672 ± 0.005°
• γ: 76.665 ± 0.004°
• Cell volume: 1114.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No